1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea

C28H24N4OS — CID 123502294

IUPAC1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
SMILESO=C(NCc1ccc2cc[nH]c2c1)Nc1ccc(NSc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H24N4OS/c33-28(30-19-20-10-11-22-16-17-29-26(22)18-20)31-23-12-14-24(15-13-23)32-34-27-9-5-4-8-25(27)21-6-2-1-3-7-21/h1-18,29,32H,19H2,(H2,30,31,33)
InChIKeyLFPALRQCPZTFFF-UHFFFAOYSA-N
MW464.59 g/mol
LogP7.28
Rot. Bonds7

About 1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea

1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea (PubChem CID 123502294) has the molecular formula C28H24N4OS and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea.

Molecular Properties

Compound Name1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
PubChem CID123502294
Molecular FormulaC28H24N4OS
Molecular Weight464.59 g/mol
Exact Mass464.17
IUPAC Name1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
SMILESO=C(NCc1ccc2cc[nH]c2c1)Nc1ccc(NSc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H24N4OS/c33-28(30-19-20-10-11-22-16-17-29-26(22)18-20)31-23-12-14-24(15-13-23)32-34-27-9-5-4-8-25(27)21-6-2-1-3-7-21/h1-18,29,32H,19H2,(H2,30,31,33)
InChIKeyLFPALRQCPZTFFF-UHFFFAOYSA-N
XLogP7.28
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
The IUPAC name of 1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea (CID 123502294) is 1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea.
What is the SMILES notation for 1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
The canonical SMILES for 1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea is O=C(NCc1ccc2cc[nH]c2c1)Nc1ccc(NSc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
The InChIKey is LFPALRQCPZTFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4OS/c33-28(30-19-20-10-11-22-16-17-29-26(22)18-20)31-23-12-14-24(15-13-23)32-34-27-9-5-4-8-25(27)21-6-2-1-3-7-21/h1-18,29,32H,19H2,(H2,30,31,33).
What are the key properties of 1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea has a molecular weight of 464.59 g/mol, XLogP of 7.28, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea is sourced from PubChem (CID 123502294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).